(3R,5R)-7-[5-(butylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

C24H33FN3O5- — CID 59832075

IUPAC(3R,5R)-7-[5-(butylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCCCCNC(=O)c1nn(-c2ccc(F)cc2)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1C(C)C
InChIInChI=1S/C24H34FN3O5/c1-4-5-12-26-24(33)23-22(15(2)3)20(11-10-18(29)13-19(30)14-21(31)32)28(27-23)17-8-6-16(25)7-9-17/h6-9,15,18-19,29-30H,4-5,10-14H2,1-3H3,(H,26,33)(H,31,32)/p-1/t18-,19-/m1/s1
InChIKeyMGXHFMLOYFXZFB-RTBURBONSA-M
MW462.54 g/mol
LogP1.85
Rot. Bonds13

About (3R,5R)-7-[5-(butylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

(3R,5R)-7-[5-(butylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (PubChem CID 59832075) has the molecular formula C24H33FN3O5- and a molecular weight of 462.54 g/mol. Its IUPAC name is (3R,5R)-7-[5-(butylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Name(3R,5R)-7-[5-(butylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
PubChem CID59832075
Molecular FormulaC24H33FN3O5-
Molecular Weight462.54 g/mol
Exact Mass462.24
IUPAC Name(3R,5R)-7-[5-(butylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCCCCNC(=O)c1nn(-c2ccc(F)cc2)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1C(C)C
InChIInChI=1S/C24H34FN3O5/c1-4-5-12-26-24(33)23-22(15(2)3)20(11-10-18(29)13-19(30)14-21(31)32)28(27-23)17-8-6-16(25)7-9-17/h6-9,15,18-19,29-30H,4-5,10-14H2,1-3H3,(H,26,33)(H,31,32)/p-1/t18-,19-/m1/s1
InChIKeyMGXHFMLOYFXZFB-RTBURBONSA-M
XLogP1.85
TPSA127.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 68796987
sodium;(3R,5R)-7-[5-(ethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173112436
(3R,5R)-7-[2-(4-fluorophenyl)-5-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59832050
(3R,5R)-7-[5-[benzyl(ethyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59831927
sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 161168292
(3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59831938
(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(4-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59831964
(3R,5R)-7-[5-(benzylcarbamoyl)-2-phenyl-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59832003
sodium (3R,5R)-7-[5-[cyclopentyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 68913932
sodium (3R,5R)-7-[5-[(2,4-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 24754828
(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-[(4-propan-2-ylphenyl)methylcarbamoyl]pyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 11519503
sodium 7-[5-[(2-fluoro-3-methylphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 68800068

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[5-(butylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of (3R,5R)-7-[5-(butylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (CID 59832075) is (3R,5R)-7-[5-(butylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for (3R,5R)-7-[5-(butylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for (3R,5R)-7-[5-(butylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is CCCCNC(=O)c1nn(-c2ccc(F)cc2)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1C(C)C.
What is the InChIKey of (3R,5R)-7-[5-(butylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The InChIKey is MGXHFMLOYFXZFB-RTBURBONSA-M. The full InChI is InChI=1S/C24H34FN3O5/c1-4-5-12-26-24(33)23-22(15(2)3)20(11-10-18(29)13-19(30)14-21(31)32)28(27-23)17-8-6-16(25)7-9-17/h6-9,15,18-19,29-30H,4-5,10-14H2,1-3H3,(H,26,33)(H,31,32)/p-1/t18-,19-/m1/s1.
What are the key properties of (3R,5R)-7-[5-(butylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
(3R,5R)-7-[5-(butylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate has a molecular weight of 462.54 g/mol, XLogP of 1.85, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[5-(butylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 59832075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).